Momentum-space formalism for the total energy of solids

, and

Published under licence by IOP Publishing Ltd
, , Citation J Ihm et al 1979 J. Phys. C: Solid State Phys. 12 4409 DOI 10.1088/0022-3719/12/21/009

This article is corrected by 1980 J. Phys. C: Solid State Phys. 13 3095

0022-3719/12/21/4409

Abstract

A momentum-space formalism for calculating the total energy of solids is derived. This formalism is designed particularly for application with the self-consistent pseudopotential method. In the present formalism, the total energy is obtained through band-structure calculations without involving additional integrations. The Hellman-Feynman theorem is derived, as is a modified virial relation for the pseudopotential Hamiltonian which provides an alternative way of calculating forces and total energies.

Export citation and abstract BibTeX RIS